REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zuq_1_D DATA FIRST_RESID 10 DATA SEQUENCE QGRGAWLLMA FTALALELTA LWFQHVMLLK PSVLCIYERV ALFGVLGAAL DATA SEQUENCE IGAIAPKTPL RYVAMVIWLY SAFRGVQLTY EHTMLQLYPS PFATcDFMVX DATA SEQUENCE XXXXLPLDKW VPQVFVASGD cAERQWDFLG LEMPQWLLGI FIAYLIVAVL DATA SEQUENCE VVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.091 176.000 0.152 0.000 1.003 10 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 10 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 11 G N -0.749 108.168 108.800 0.196 0.000 2.451 11 G HA2 0.282 4.242 3.960 -0.000 0.000 0.292 11 G HA3 0.282 4.242 3.960 -0.000 0.000 0.292 11 G C 0.145 175.190 174.900 0.242 0.000 1.427 11 G CA -0.506 44.741 45.100 0.245 0.000 0.792 11 G HN 0.074 nan 8.290 nan 0.000 0.498 12 R N -0.809 119.798 120.500 0.178 0.000 2.462 12 R HA -0.373 3.967 4.340 -0.000 0.000 0.195 12 R C 2.426 178.823 176.300 0.161 0.000 0.883 12 R CA 2.949 59.133 56.100 0.139 0.000 0.499 12 R CB -1.240 29.100 30.300 0.067 0.000 0.765 12 R HN 0.854 nan 8.270 nan 0.000 0.297 13 G N -0.402 108.461 108.800 0.105 0.000 2.414 13 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.215 13 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.215 13 G C 1.518 176.458 174.900 0.067 0.000 1.188 13 G CA 1.095 46.237 45.100 0.070 0.000 0.783 13 G HN 0.563 nan 8.290 nan 0.000 0.537 14 A N -0.342 122.495 122.820 0.028 0.000 2.093 14 A HA -0.122 4.198 4.320 -0.000 0.000 0.222 14 A C 2.119 179.568 177.584 -0.225 0.000 1.162 14 A CA 1.728 53.696 52.037 -0.114 0.000 0.655 14 A CB -0.537 18.350 19.000 -0.188 0.000 0.805 14 A HN 0.596 nan 8.150 nan 0.000 0.461 15 W N -1.715 119.569 121.300 -0.027 0.000 2.699 15 W HA 0.307 4.967 4.660 -0.000 0.000 0.267 15 W C 1.895 178.444 176.519 0.050 0.000 1.182 15 W CA 0.030 57.359 57.345 -0.027 0.000 1.453 15 W CB -0.309 29.117 29.460 -0.056 0.000 1.054 15 W HN 0.145 nan 8.180 nan 0.000 0.595 16 L N 0.285 121.669 121.223 0.269 0.000 2.201 16 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 16 L C 2.296 179.282 176.870 0.193 0.000 1.105 16 L CA 0.681 55.641 54.840 0.200 0.000 0.775 16 L CB -0.517 41.617 42.059 0.125 0.000 0.913 16 L HN 0.016 nan 8.230 nan 0.000 0.440 17 L N -1.245 120.070 121.223 0.152 0.000 2.012 17 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 17 L C 2.318 179.336 176.870 0.248 0.000 1.073 17 L CA 1.796 56.734 54.840 0.164 0.000 0.748 17 L CB -0.203 41.910 42.059 0.090 0.000 0.891 17 L HN 0.183 nan 8.230 nan 0.000 0.431 18 M N -0.624 119.107 119.600 0.219 0.000 2.101 18 M HA -0.057 4.423 4.480 -0.000 0.000 0.259 18 M C 2.423 178.867 176.300 0.240 0.000 1.083 18 M CA 2.025 57.474 55.300 0.250 0.000 1.114 18 M CB -1.554 31.262 32.600 0.362 0.000 1.281 18 M HN 0.279 nan 8.290 nan 0.000 0.422 19 A N -0.657 122.335 122.820 0.286 0.000 2.023 19 A HA -0.271 4.049 4.320 -0.000 0.000 0.223 19 A C 2.239 179.938 177.584 0.191 0.000 1.180 19 A CA 2.262 54.437 52.037 0.230 0.000 0.659 19 A CB -1.335 17.808 19.000 0.239 0.000 0.817 19 A HN 0.551 nan 8.150 nan 0.000 0.466 20 F N 0.287 120.287 119.950 0.084 0.000 2.163 20 F HA -0.052 4.475 4.527 -0.000 0.000 0.297 20 F C 2.623 178.444 175.800 0.035 0.000 1.094 20 F CA 2.171 60.202 58.000 0.052 0.000 1.290 20 F CB -0.680 38.347 39.000 0.045 0.000 1.017 20 F HN 0.212 nan 8.300 nan 0.000 0.483 21 T N -0.262 114.281 114.554 -0.018 0.000 2.833 21 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 21 T C 2.055 176.671 174.700 -0.140 0.000 1.054 21 T CA 1.404 63.434 62.100 -0.117 0.000 1.135 21 T CB -0.588 68.332 68.868 0.087 0.000 0.869 21 T HN 0.335 nan 8.240 nan 0.000 0.466 22 A N 0.457 123.240 122.820 -0.061 0.000 1.970 22 A HA 0.283 4.603 4.320 -0.000 0.000 0.216 22 A C 2.326 179.796 177.584 -0.190 0.000 1.170 22 A CA 0.765 52.755 52.037 -0.079 0.000 0.645 22 A CB -0.633 18.335 19.000 -0.053 0.000 0.816 22 A HN 0.565 nan 8.150 nan 0.000 0.447 23 L N -0.890 120.207 121.223 -0.210 0.000 2.217 23 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 23 L C 2.864 179.553 176.870 -0.303 0.000 1.107 23 L CA 0.781 55.483 54.840 -0.229 0.000 0.783 23 L CB -0.249 41.730 42.059 -0.134 0.000 0.919 23 L HN 0.443 nan 8.230 nan 0.000 0.442 24 A N -0.383 122.153 122.820 -0.472 0.000 2.015 24 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 24 A C 2.125 179.536 177.584 -0.287 0.000 1.163 24 A CA 1.139 52.893 52.037 -0.472 0.000 0.646 24 A CB -0.316 18.296 19.000 -0.648 0.000 0.806 24 A HN 0.393 nan 8.150 nan 0.000 0.448 25 L N -1.057 120.017 121.223 -0.248 0.000 2.127 25 L HA -0.038 4.302 4.340 -0.000 0.000 0.203 25 L C 2.233 179.011 176.870 -0.153 0.000 1.080 25 L CA 0.997 55.718 54.840 -0.199 0.000 0.768 25 L CB -0.250 41.680 42.059 -0.214 0.000 0.924 25 L HN 0.374 nan 8.230 nan 0.000 0.444 26 E N -0.191 119.899 120.200 -0.183 0.000 2.481 26 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 26 E C 2.096 178.670 176.600 -0.044 0.000 1.047 26 E CA 0.305 56.615 56.400 -0.151 0.000 0.867 26 E CB 0.253 29.728 29.700 -0.374 0.000 0.858 26 E HN 0.461 nan 8.360 nan 0.000 0.513 27 L N 0.430 121.610 121.223 -0.071 0.000 2.049 27 L HA -0.116 4.224 4.340 -0.000 0.000 0.203 27 L C 2.370 179.245 176.870 0.008 0.000 1.074 27 L CA 1.249 56.072 54.840 -0.029 0.000 0.749 27 L CB -0.202 41.797 42.059 -0.100 0.000 0.907 27 L HN 0.082 nan 8.230 nan 0.000 0.439 28 T N -0.205 114.320 114.554 -0.048 0.000 2.849 28 T HA -0.196 4.154 4.350 -0.000 0.000 0.270 28 T C 1.781 176.609 174.700 0.214 0.000 1.066 28 T CA 1.124 63.233 62.100 0.014 0.000 1.130 28 T CB -0.286 68.556 68.868 -0.043 0.000 0.864 28 T HN 0.447 nan 8.240 nan 0.000 0.481 29 A N 1.344 124.252 122.820 0.146 0.000 1.840 29 A HA 0.153 4.473 4.320 -0.000 0.000 0.214 29 A C 2.225 179.942 177.584 0.221 0.000 1.198 29 A CA 0.890 53.039 52.037 0.186 0.000 0.608 29 A CB -0.924 18.137 19.000 0.102 0.000 0.839 29 A HN 0.407 nan 8.150 nan 0.000 0.443 30 L N -2.089 119.252 121.223 0.198 0.000 2.261 30 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 30 L C 2.293 179.300 176.870 0.229 0.000 1.114 30 L CA 1.217 56.191 54.840 0.223 0.000 0.777 30 L CB -0.311 41.886 42.059 0.231 0.000 0.910 30 L HN 0.731 nan 8.230 nan 0.000 0.440 31 W N 0.034 121.320 121.300 -0.022 0.000 2.355 31 W HA -0.236 4.424 4.660 -0.000 0.000 0.309 31 W C 2.052 178.439 176.519 -0.219 0.000 1.206 31 W CA 1.545 58.787 57.345 -0.172 0.000 1.284 31 W CB -0.396 28.853 29.460 -0.352 0.000 1.145 31 W HN 0.034 nan 8.180 nan 0.000 0.502 32 F N 0.005 119.998 119.950 0.072 0.000 2.780 32 F HA -0.036 4.491 4.527 0.000 0.000 0.299 32 F C 2.504 178.241 175.800 -0.105 0.000 1.146 32 F CA 1.188 59.127 58.000 -0.102 0.000 1.428 32 F CB -0.519 38.462 39.000 -0.033 0.000 1.115 32 F HN 0.002 nan 8.300 nan 0.000 0.583 33 Q N -0.607 119.240 119.800 0.078 0.000 2.123 33 Q HA -0.150 4.190 4.340 -0.000 0.000 0.199 33 Q C 1.175 177.019 176.000 -0.260 0.000 0.966 33 Q CA 1.811 57.572 55.803 -0.070 0.000 0.845 33 Q CB 0.140 28.861 28.738 -0.029 0.000 0.907 33 Q HN 0.507 nan 8.270 nan 0.000 0.439 34 H N -1.830 117.218 119.070 -0.038 0.000 2.143 34 H HA 0.033 4.589 4.556 -0.000 0.000 0.238 34 H C 1.840 177.072 175.328 -0.159 0.000 0.914 34 H CA 0.715 56.724 56.048 -0.066 0.000 1.154 34 H CB 0.284 30.031 29.762 -0.025 0.000 1.359 34 H HN 0.143 nan 8.280 nan 0.000 0.493 35 V N -0.140 119.678 119.914 -0.160 0.000 2.568 35 V HA -0.199 3.921 4.120 -0.000 0.000 0.253 35 V C 1.699 177.557 176.094 -0.394 0.000 1.072 35 V CA 1.672 63.780 62.300 -0.321 0.000 1.084 35 V CB -0.315 31.189 31.823 -0.531 0.000 0.676 35 V HN 0.324 nan 8.190 nan 0.000 0.469 36 M N -0.802 118.514 119.600 -0.473 0.000 2.412 36 M HA 0.370 4.850 4.480 -0.000 0.000 0.263 36 M C 1.135 177.373 176.300 -0.103 0.000 1.122 36 M CA 0.452 55.567 55.300 -0.309 0.000 1.179 36 M CB -0.461 31.953 32.600 -0.310 0.000 1.335 36 M HN 0.458 nan 8.290 nan 0.000 0.465 37 L N 1.973 123.149 121.223 -0.079 0.000 3.521 37 L HA -0.221 4.119 4.340 -0.000 0.000 0.653 37 L C -1.002 175.872 176.870 0.006 0.000 1.077 37 L CA -0.258 54.562 54.840 -0.033 0.000 1.144 37 L CB -0.735 41.313 42.059 -0.019 0.000 1.447 37 L HN 0.422 nan 8.230 nan 0.000 0.811 38 L N 2.472 123.701 121.223 0.010 0.000 2.975 38 L HA -0.268 4.072 4.340 -0.000 0.000 0.628 38 L C 0.760 177.614 176.870 -0.026 0.000 1.006 38 L CA 1.405 56.239 54.840 -0.010 0.000 1.321 38 L CB -0.415 41.656 42.059 0.021 0.000 1.705 38 L HN 0.680 nan 8.230 nan 0.000 0.822 39 K N 1.913 122.302 120.400 -0.018 0.000 2.438 39 K HA 0.267 4.587 4.320 -0.000 0.000 0.206 39 K C -1.890 174.710 176.600 -0.000 0.000 1.081 39 K CA -0.564 55.710 56.287 -0.021 0.000 1.053 39 K CB 0.468 32.967 32.500 -0.001 0.000 0.908 39 K HN 0.362 nan 8.250 nan 0.000 0.556 40 P HA 0.013 nan 4.420 nan 0.000 0.269 40 P C -0.157 177.171 177.300 0.046 0.000 1.217 40 P CA 0.482 63.599 63.100 0.027 0.000 0.783 40 P CB 1.569 33.274 31.700 0.007 0.000 0.898 41 S N -1.304 114.440 115.700 0.074 0.000 2.842 41 S HA 0.045 4.515 4.470 -0.000 0.000 0.240 41 S C 1.023 175.690 174.600 0.111 0.000 0.987 41 S CA 0.367 58.620 58.200 0.090 0.000 1.166 41 S CB -0.722 62.539 63.200 0.101 0.000 0.942 41 S HN 0.229 nan 8.310 nan 0.000 0.403 42 V N 3.237 123.205 119.914 0.090 0.000 0.694 42 V HA -0.421 3.699 4.120 -0.000 0.000 0.092 42 V C 1.929 178.068 176.094 0.074 0.000 0.776 42 V CA 2.192 64.518 62.300 0.043 0.000 3.097 42 V CB -1.747 30.127 31.823 0.085 0.000 0.188 42 V HN 0.509 nan 8.190 nan 0.000 0.080 43 L N 0.487 121.769 121.223 0.099 0.000 1.994 43 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 43 L C 2.816 179.814 176.870 0.214 0.000 1.071 43 L CA 2.312 57.224 54.840 0.119 0.000 0.745 43 L CB -0.660 41.463 42.059 0.108 0.000 0.892 43 L HN 1.059 nan 8.230 nan 0.000 0.431 44 C N 0.157 119.577 119.300 0.199 0.000 2.396 44 C HA -0.203 4.257 4.460 -0.000 0.000 0.288 44 C C 2.586 177.645 174.990 0.116 0.000 1.253 44 C CA 0.310 59.385 59.018 0.095 0.000 1.834 44 C CB -1.930 25.791 27.740 -0.031 0.000 2.035 44 C HN 0.619 nan 8.230 nan 0.000 0.514 45 I N -1.619 119.021 120.570 0.116 0.000 2.361 45 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 45 I C 2.449 178.577 176.117 0.017 0.000 1.133 45 I CA 1.515 62.840 61.300 0.040 0.000 1.413 45 I CB -1.354 36.629 38.000 -0.028 0.000 1.073 45 I HN 0.254 nan 8.210 nan 0.000 0.424 46 Y N 1.630 121.918 120.300 -0.019 0.000 2.224 46 Y HA -0.159 4.391 4.550 0.000 0.000 0.289 46 Y C 2.506 178.421 175.900 0.023 0.000 1.146 46 Y CA 2.019 60.116 58.100 -0.004 0.000 1.182 46 Y CB -0.286 38.178 38.460 0.006 0.000 0.983 46 Y HN 0.305 nan 8.280 nan 0.000 0.524 47 E N -0.921 119.393 120.200 0.189 0.000 2.299 47 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 47 E C 2.181 178.908 176.600 0.211 0.000 0.998 47 E CA 0.128 56.607 56.400 0.132 0.000 0.851 47 E CB 0.014 29.759 29.700 0.074 0.000 0.795 47 E HN 0.380 nan 8.360 nan 0.000 0.492 48 R N 0.570 121.190 120.500 0.200 0.000 2.070 48 R HA -0.089 4.251 4.340 -0.000 0.000 0.233 48 R C 2.252 178.824 176.300 0.454 0.000 1.137 48 R CA 1.249 57.525 56.100 0.293 0.000 0.945 48 R CB -0.483 30.001 30.300 0.306 0.000 0.845 48 R HN 0.089 nan 8.270 nan 0.000 0.430 49 V N 0.978 121.077 119.914 0.308 0.000 3.186 49 V HA -0.118 4.002 4.120 -0.000 0.000 0.270 49 V C 1.720 177.988 176.094 0.291 0.000 1.149 49 V CA 1.461 63.944 62.300 0.306 0.000 1.160 49 V CB -0.468 31.385 31.823 0.050 0.000 0.758 49 V HN 0.319 nan 8.190 nan 0.000 0.516 50 A N -1.388 121.584 122.820 0.254 0.000 2.415 50 A HA 0.429 4.749 4.320 -0.000 0.000 0.248 50 A C 1.651 179.434 177.584 0.332 0.000 1.299 50 A CA 0.195 52.370 52.037 0.229 0.000 0.899 50 A CB 0.097 19.140 19.000 0.072 0.000 0.997 50 A HN 0.464 nan 8.150 nan 0.000 0.506 51 L N -2.824 118.571 121.223 0.287 0.000 2.663 51 L HA 0.220 4.560 4.340 -0.000 0.000 0.218 51 L C 1.267 178.150 176.870 0.022 0.000 1.043 51 L CA 0.463 55.381 54.840 0.131 0.000 0.876 51 L CB -0.066 41.988 42.059 -0.007 0.000 1.263 51 L HN 0.425 nan 8.230 nan 0.000 0.486 52 F N 0.650 120.692 119.950 0.155 0.000 2.529 52 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 52 F C 2.146 178.039 175.800 0.155 0.000 1.114 52 F CA 1.173 59.265 58.000 0.153 0.000 1.467 52 F CB -0.549 38.563 39.000 0.187 0.000 1.096 52 F HN 0.070 nan 8.300 nan 0.000 0.586 53 G N -0.825 108.151 108.800 0.295 0.000 2.595 53 G HA2 0.010 3.970 3.960 -0.000 0.000 0.213 53 G HA3 0.010 3.970 3.960 -0.000 0.000 0.213 53 G C 1.285 176.305 174.900 0.200 0.000 1.141 53 G CA 0.454 45.708 45.100 0.257 0.000 0.806 53 G HN 0.255 nan 8.290 nan 0.000 0.530 54 V N 1.138 121.125 119.914 0.121 0.000 3.633 54 V HA 0.250 4.370 4.120 -0.000 0.000 0.283 54 V C 2.213 178.352 176.094 0.074 0.000 1.305 54 V CA -0.058 62.252 62.300 0.018 0.000 1.153 54 V CB -0.066 31.599 31.823 -0.262 0.000 0.950 54 V HN 0.232 nan 8.190 nan 0.000 0.432 55 L N 1.010 122.300 121.223 0.112 0.000 1.925 55 L HA 0.013 4.353 4.340 -0.000 0.000 0.214 55 L C 2.700 179.679 176.870 0.183 0.000 1.091 55 L CA 2.166 57.091 54.840 0.142 0.000 0.768 55 L CB -1.163 41.002 42.059 0.177 0.000 0.887 55 L HN 0.425 nan 8.230 nan 0.000 0.433 56 G N -0.406 108.504 108.800 0.182 0.000 2.766 56 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.222 56 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.222 56 G C 1.600 176.611 174.900 0.185 0.000 1.225 56 G CA 1.876 47.072 45.100 0.159 0.000 0.784 56 G HN 0.642 nan 8.290 nan 0.000 0.631 57 A N 0.984 123.956 122.820 0.254 0.000 1.883 57 A HA -0.091 4.229 4.320 -0.000 0.000 0.226 57 A C 2.875 180.719 177.584 0.432 0.000 1.512 57 A CA 3.805 56.072 52.037 0.384 0.000 0.738 57 A CB -1.306 18.019 19.000 0.543 0.000 0.848 57 A HN 1.414 nan 8.150 nan 0.000 0.477 58 A N -1.705 121.490 122.820 0.626 0.000 1.930 58 A HA 0.177 4.497 4.320 -0.000 0.000 0.215 58 A C 2.191 179.983 177.584 0.347 0.000 1.176 58 A CA 1.385 53.832 52.037 0.684 0.000 0.632 58 A CB -0.476 19.014 19.000 0.817 0.000 0.819 58 A HN 0.634 nan 8.150 nan 0.000 0.445 59 L N -0.661 120.706 121.223 0.240 0.000 2.376 59 L HA -0.003 4.337 4.340 -0.000 0.000 0.219 59 L C 2.079 178.971 176.870 0.036 0.000 1.133 59 L CA 0.722 55.645 54.840 0.139 0.000 0.816 59 L CB -0.098 42.045 42.059 0.141 0.000 0.933 59 L HN 0.411 nan 8.230 nan 0.000 0.449 60 I N -1.380 119.187 120.570 -0.005 0.000 2.339 60 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 60 I C 2.389 178.318 176.117 -0.313 0.000 1.096 60 I CA 1.024 62.260 61.300 -0.106 0.000 1.408 60 I CB -0.565 37.395 38.000 -0.067 0.000 1.092 60 I HN 0.261 nan 8.210 nan 0.000 0.423 61 G N 0.480 108.946 108.800 -0.557 0.000 2.479 61 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 61 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 61 G C 1.669 175.871 174.900 -1.164 0.000 1.115 61 G CA 0.937 45.134 45.100 -1.505 0.000 0.757 61 G HN 0.479 nan 8.290 nan 0.000 0.560 62 A N 0.657 123.263 122.820 -0.356 0.000 1.843 62 A HA 0.326 4.646 4.320 -0.000 0.000 0.213 62 A C 1.010 178.524 177.584 -0.118 0.000 1.239 62 A CA 0.172 52.160 52.037 -0.083 0.000 0.606 62 A CB -0.305 18.753 19.000 0.098 0.000 0.903 62 A HN 0.183 nan 8.150 nan 0.000 0.455 63 I N 1.018 121.536 120.570 -0.087 0.000 2.849 63 I HA 0.228 4.398 4.170 -0.000 0.000 0.288 63 I C 0.981 177.040 176.117 -0.096 0.000 1.156 63 I CA 1.154 62.416 61.300 -0.063 0.000 1.394 63 I CB -1.166 36.815 38.000 -0.033 0.000 1.462 63 I HN 0.690 nan 8.210 nan 0.000 0.587 64 A N 6.254 129.025 122.820 -0.081 0.000 2.740 64 A HA -0.122 4.198 4.320 -0.000 0.000 0.291 64 A C -0.946 176.565 177.584 -0.122 0.000 1.432 64 A CA -0.093 51.895 52.037 -0.082 0.000 0.728 64 A CB -1.853 17.106 19.000 -0.068 0.000 1.091 64 A HN 0.589 nan 8.150 nan 0.000 0.431 65 P HA -0.266 nan 4.420 nan 0.000 0.232 65 P C 1.468 178.652 177.300 -0.194 0.000 1.135 65 P CA 2.637 65.624 63.100 -0.189 0.000 0.969 65 P CB 0.090 31.756 31.700 -0.056 0.000 0.777 66 K N -4.576 115.759 120.400 -0.108 0.000 2.424 66 K HA 0.179 4.499 4.320 -0.000 0.000 0.200 66 K C 1.178 177.761 176.600 -0.029 0.000 1.279 66 K CA 1.133 57.385 56.287 -0.057 0.000 0.918 66 K CB 0.782 33.247 32.500 -0.058 0.000 1.287 66 K HN -0.023 nan 8.250 nan 0.000 0.502 67 T N -0.806 113.725 114.554 -0.039 0.000 3.421 67 T HA 0.072 4.422 4.350 -0.000 0.000 0.277 67 T C -2.109 172.567 174.700 -0.040 0.000 0.867 67 T CA -0.117 61.973 62.100 -0.017 0.000 0.957 67 T CB 0.387 69.243 68.868 -0.021 0.000 1.225 67 T HN 0.076 nan 8.240 nan 0.000 0.544 68 P HA 0.414 nan 4.420 nan 0.000 0.258 68 P C 1.120 178.326 177.300 -0.157 0.000 1.174 68 P CA 0.062 63.036 63.100 -0.210 0.000 0.899 68 P CB 0.253 31.814 31.700 -0.232 0.000 1.163 69 L N 0.355 121.509 121.223 -0.115 0.000 2.675 69 L HA 0.100 4.440 4.340 -0.000 0.000 0.238 69 L C 2.086 178.870 176.870 -0.145 0.000 1.155 69 L CA 0.666 55.437 54.840 -0.116 0.000 0.881 69 L CB -0.359 41.617 42.059 -0.137 0.000 1.008 69 L HN -0.219 nan 8.230 nan 0.000 0.443 70 R N -1.435 119.031 120.500 -0.057 0.000 2.075 70 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 70 R C 1.901 178.260 176.300 0.097 0.000 1.126 70 R CA 1.870 57.947 56.100 -0.037 0.000 0.963 70 R CB -0.709 29.681 30.300 0.151 0.000 0.858 70 R HN 0.444 nan 8.270 nan 0.000 0.435 71 Y N 0.908 121.169 120.300 -0.064 0.000 2.049 71 Y HA -0.268 4.282 4.550 -0.000 0.000 0.277 71 Y C 2.677 178.560 175.900 -0.028 0.000 1.143 71 Y CA 0.891 58.977 58.100 -0.023 0.000 1.115 71 Y CB -0.523 37.926 38.460 -0.018 0.000 0.975 71 Y HN -0.220 nan 8.280 nan 0.000 0.487 72 V N 0.246 120.240 119.914 0.134 0.000 2.313 72 V HA -0.436 3.684 4.120 -0.000 0.000 0.253 72 V C 2.438 178.549 176.094 0.028 0.000 1.070 72 V CA 1.913 64.243 62.300 0.050 0.000 1.057 72 V CB -1.297 30.523 31.823 -0.005 0.000 0.653 72 V HN 0.555 nan 8.190 nan 0.000 0.450 73 A N -1.147 121.636 122.820 -0.063 0.000 1.933 73 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 73 A C 2.215 179.864 177.584 0.108 0.000 1.175 73 A CA 2.189 54.155 52.037 -0.118 0.000 0.628 73 A CB -0.412 18.200 19.000 -0.646 0.000 0.814 73 A HN 0.522 nan 8.150 nan 0.000 0.444 74 M N -1.222 118.448 119.600 0.116 0.000 2.200 74 M HA -0.070 4.410 4.480 -0.000 0.000 0.265 74 M C 2.225 178.676 176.300 0.251 0.000 1.066 74 M CA 1.456 56.844 55.300 0.147 0.000 1.127 74 M CB -0.333 32.306 32.600 0.065 0.000 1.379 74 M HN 0.383 nan 8.290 nan 0.000 0.420 75 V N 0.687 120.715 119.914 0.190 0.000 2.239 75 V HA -0.175 3.945 4.120 -0.000 0.000 0.242 75 V C 1.827 178.076 176.094 0.259 0.000 1.038 75 V CA 1.665 64.079 62.300 0.190 0.000 1.002 75 V CB -0.205 31.683 31.823 0.108 0.000 0.641 75 V HN 0.435 nan 8.190 nan 0.000 0.449 76 I N 0.476 121.177 120.570 0.217 0.000 3.434 76 I HA -0.134 4.036 4.170 -0.000 0.000 0.308 76 I C 1.519 177.861 176.117 0.375 0.000 1.269 76 I CA 1.033 62.478 61.300 0.241 0.000 1.265 76 I CB -0.300 37.785 38.000 0.142 0.000 1.005 76 I HN 0.744 nan 8.210 nan 0.000 0.554 77 W N -0.385 121.028 121.300 0.188 0.000 3.330 77 W HA 0.022 4.682 4.660 -0.000 0.000 0.243 77 W C 1.673 178.308 176.519 0.192 0.000 0.954 77 W CA 0.131 57.583 57.345 0.179 0.000 2.074 77 W CB -0.628 28.945 29.460 0.188 0.000 1.096 77 W HN -0.015 nan 8.180 nan 0.000 0.643 78 L N 1.000 122.556 121.223 0.554 0.000 2.054 78 L HA -0.354 3.986 4.340 -0.000 0.000 0.220 78 L C 2.650 179.705 176.870 0.308 0.000 1.081 78 L CA 2.851 57.915 54.840 0.374 0.000 0.780 78 L CB -1.153 41.090 42.059 0.306 0.000 0.893 78 L HN 0.126 nan 8.230 nan 0.000 0.438 79 Y N -0.376 120.030 120.300 0.177 0.000 2.109 79 Y HA -0.245 4.305 4.550 -0.000 0.000 0.281 79 Y C 2.789 178.802 175.900 0.188 0.000 1.113 79 Y CA 1.846 60.031 58.100 0.141 0.000 1.098 79 Y CB -0.479 38.039 38.460 0.096 0.000 0.996 79 Y HN 0.048 nan 8.280 nan 0.000 0.485 80 S N 0.668 116.553 115.700 0.309 0.000 2.400 80 S HA -0.346 4.124 4.470 -0.000 0.000 0.234 80 S C 2.128 176.802 174.600 0.123 0.000 1.049 80 S CA 1.296 59.605 58.200 0.181 0.000 1.039 80 S CB -0.964 62.382 63.200 0.244 0.000 0.856 80 S HN 0.668 nan 8.310 nan 0.000 0.465 81 A N 1.002 123.910 122.820 0.146 0.000 1.841 81 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 81 A C 1.887 179.543 177.584 0.119 0.000 1.195 81 A CA 1.555 53.727 52.037 0.225 0.000 0.611 81 A CB -1.021 18.046 19.000 0.111 0.000 0.835 81 A HN 0.491 nan 8.150 nan 0.000 0.443 82 F N 0.759 120.675 119.950 -0.056 0.000 2.091 82 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 82 F C 2.413 178.065 175.800 -0.246 0.000 1.103 82 F CA 2.045 59.972 58.000 -0.121 0.000 1.228 82 F CB -0.103 38.842 39.000 -0.091 0.000 0.984 82 F HN 0.051 nan 8.300 nan 0.000 0.477 83 R N 0.646 121.109 120.500 -0.063 0.000 2.096 83 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 83 R C 2.553 178.625 176.300 -0.380 0.000 1.127 83 R CA 1.102 57.067 56.100 -0.224 0.000 0.968 83 R CB -1.838 28.258 30.300 -0.341 0.000 0.861 83 R HN 0.501 nan 8.270 nan 0.000 0.440 84 G N 0.733 109.184 108.800 -0.582 0.000 2.480 84 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 84 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 84 G C 1.631 175.825 174.900 -1.177 0.000 1.200 84 G CA 1.034 45.228 45.100 -1.511 0.000 0.782 84 G HN 0.152 nan 8.290 nan 0.000 0.554 85 V N 2.123 121.631 119.914 -0.677 0.000 2.222 85 V HA -0.377 3.743 4.120 -0.000 0.000 0.252 85 V C 3.145 179.089 176.094 -0.251 0.000 1.060 85 V CA 2.934 65.053 62.300 -0.301 0.000 1.027 85 V CB -0.889 30.795 31.823 -0.233 0.000 0.644 85 V HN 0.795 nan 8.190 nan 0.000 0.448 86 Q N -0.434 119.160 119.800 -0.344 0.000 2.084 86 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 86 Q C 2.222 178.178 176.000 -0.074 0.000 0.978 86 Q CA 2.047 57.716 55.803 -0.224 0.000 0.844 86 Q CB -0.552 27.980 28.738 -0.344 0.000 0.898 86 Q HN 0.580 nan 8.270 nan 0.000 0.426 87 L N 1.631 122.767 121.223 -0.145 0.000 1.955 87 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 87 L C 2.988 179.842 176.870 -0.027 0.000 1.072 87 L CA 2.112 56.900 54.840 -0.086 0.000 0.755 87 L CB -1.351 40.642 42.059 -0.111 0.000 0.888 87 L HN 0.504 nan 8.230 nan 0.000 0.432 88 T N -2.915 111.580 114.554 -0.098 0.000 2.849 88 T HA -0.307 4.043 4.350 -0.000 0.000 0.270 88 T C 1.665 176.395 174.700 0.050 0.000 1.066 88 T CA 1.567 63.647 62.100 -0.034 0.000 1.130 88 T CB -0.761 68.089 68.868 -0.031 0.000 0.864 88 T HN 0.420 nan 8.240 nan 0.000 0.481 89 Y N 3.264 123.525 120.300 -0.066 0.000 2.092 89 Y HA -0.143 4.407 4.550 -0.000 0.000 0.282 89 Y C 2.611 178.507 175.900 -0.007 0.000 1.126 89 Y CA 2.036 60.110 58.100 -0.043 0.000 1.111 89 Y CB -0.381 38.026 38.460 -0.088 0.000 0.987 89 Y HN 0.443 nan 8.280 nan 0.000 0.489 90 E N -1.450 118.747 120.200 -0.006 0.000 2.268 90 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 90 E C 1.809 178.349 176.600 -0.100 0.000 0.995 90 E CA 1.572 57.907 56.400 -0.107 0.000 0.836 90 E CB -0.719 29.000 29.700 0.033 0.000 0.763 90 E HN 0.757 nan 8.360 nan 0.000 0.491 91 H N 0.417 119.413 119.070 -0.125 0.000 2.387 91 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 91 H C 1.520 176.770 175.328 -0.130 0.000 1.090 91 H CA 2.331 58.313 56.048 -0.109 0.000 1.332 91 H CB 0.142 29.858 29.762 -0.077 0.000 1.386 91 H HN 0.207 nan 8.280 nan 0.000 0.516 92 T N 0.702 115.261 114.554 0.009 0.000 2.777 92 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 92 T C 2.017 176.636 174.700 -0.134 0.000 1.040 92 T CA 1.172 63.227 62.100 -0.075 0.000 1.141 92 T CB -0.087 68.704 68.868 -0.128 0.000 0.868 92 T HN 0.232 nan 8.240 nan 0.000 0.444 93 M N 0.970 120.434 119.600 -0.226 0.000 2.082 93 M HA -0.010 4.470 4.480 -0.000 0.000 0.258 93 M C 2.282 178.556 176.300 -0.044 0.000 1.069 93 M CA 1.300 56.531 55.300 -0.114 0.000 1.102 93 M CB -1.511 30.972 32.600 -0.196 0.000 1.336 93 M HN 0.214 nan 8.290 nan 0.000 0.404 94 L N -0.522 120.635 121.223 -0.110 0.000 2.275 94 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 94 L C 2.269 179.062 176.870 -0.129 0.000 1.119 94 L CA 1.077 55.839 54.840 -0.129 0.000 0.790 94 L CB -0.097 41.828 42.059 -0.222 0.000 0.919 94 L HN 0.285 nan 8.230 nan 0.000 0.443 95 Q N -1.103 118.626 119.800 -0.119 0.000 2.250 95 Q HA 0.070 4.410 4.340 -0.000 0.000 0.200 95 Q C 1.865 177.761 176.000 -0.173 0.000 0.941 95 Q CA 1.062 56.795 55.803 -0.117 0.000 0.872 95 Q CB 0.246 28.944 28.738 -0.066 0.000 0.965 95 Q HN 0.440 nan 8.270 nan 0.000 0.480 96 L N -1.707 119.379 121.223 -0.229 0.000 2.556 96 L HA 0.156 4.496 4.340 -0.000 0.000 0.226 96 L C -0.287 176.100 176.870 -0.805 0.000 1.089 96 L CA 0.308 54.847 54.840 -0.502 0.000 0.864 96 L CB 0.527 42.247 42.059 -0.566 0.000 1.067 96 L HN 0.160 nan 8.230 nan 0.000 0.477 97 Y N -0.265 119.974 120.300 -0.101 0.000 2.558 97 Y HA 0.264 4.814 4.550 -0.000 0.000 0.316 97 Y C -2.181 173.663 175.900 -0.094 0.000 0.967 97 Y CA -2.256 55.789 58.100 -0.092 0.000 1.126 97 Y CB -0.099 38.308 38.460 -0.088 0.000 1.155 97 Y HN -0.041 nan 8.280 nan 0.000 0.628 98 P HA 0.039 nan 4.420 nan 0.000 0.267 98 P C 0.448 177.725 177.300 -0.037 0.000 1.200 98 P CA 0.256 63.334 63.100 -0.038 0.000 0.772 98 P CB 1.267 32.925 31.700 -0.069 0.000 0.855 99 S N 2.534 118.215 115.700 -0.032 0.000 2.587 99 S HA 0.098 4.568 4.470 -0.000 0.000 0.260 99 S C -1.549 172.918 174.600 -0.222 0.000 1.353 99 S CA -0.683 57.478 58.200 -0.065 0.000 0.995 99 S CB -0.799 62.456 63.200 0.092 0.000 0.912 99 S HN 0.307 nan 8.310 nan 0.000 0.568 100 P HA 0.151 nan 4.420 nan 0.000 0.244 100 P C -0.157 176.691 177.300 -0.754 0.000 1.211 100 P CA 0.805 63.486 63.100 -0.699 0.000 0.760 100 P CB -0.205 30.922 31.700 -0.955 0.000 0.961 101 F N -0.990 118.944 119.950 -0.026 0.000 2.532 101 F HA 0.534 5.061 4.527 -0.000 0.000 0.276 101 F C 1.184 176.962 175.800 -0.037 0.000 0.911 101 F CA 0.204 58.187 58.000 -0.029 0.000 1.196 101 F CB -0.710 38.272 39.000 -0.029 0.000 1.087 101 F HN -0.247 nan 8.300 nan 0.000 0.775 102 A N 0.648 123.548 122.820 0.134 0.000 2.490 102 A HA 0.011 4.331 4.320 -0.000 0.000 0.684 102 A C 0.379 177.978 177.584 0.025 0.000 0.174 102 A CA 0.808 52.868 52.037 0.037 0.000 0.057 102 A CB -1.539 17.458 19.000 -0.004 0.000 3.963 102 A HN 0.458 nan 8.150 nan 0.000 0.547 103 T N -1.169 113.364 114.554 -0.036 0.000 3.536 103 T HA 0.301 4.651 4.350 -0.000 0.000 0.242 103 T C 1.258 175.885 174.700 -0.123 0.000 0.980 103 T CA 1.376 63.438 62.100 -0.064 0.000 1.132 103 T CB -0.256 68.566 68.868 -0.077 0.000 1.185 103 T HN 2.723 nan 8.240 nan 0.000 0.374 104 c N 4.287 122.778 118.600 -0.183 0.000 4.300 104 c HA -0.119 4.451 4.570 -0.000 0.000 0.304 104 c C 0.435 174.195 174.090 -0.549 0.000 1.367 104 c CA 0.045 56.200 56.329 -0.290 0.000 2.032 104 c CB -2.598 39.791 42.510 -0.201 0.000 1.285 104 c HN 0.739 nan 8.230 nan 0.000 0.737 105 D N 0.348 120.471 120.400 -0.462 0.000 2.414 105 D HA 0.562 5.202 4.640 -0.000 0.000 0.251 105 D C -0.072 175.761 176.300 -0.778 0.000 1.252 105 D CA 0.199 53.895 54.000 -0.506 0.000 0.999 105 D CB 0.424 41.118 40.800 -0.177 0.000 1.093 105 D HN 0.498 nan 8.370 nan 0.000 0.515 106 F N -1.359 118.606 119.950 0.025 0.000 2.603 106 F HA 0.590 5.117 4.527 -0.000 0.000 0.317 106 F C 0.624 176.455 175.800 0.053 0.000 1.066 106 F CA -0.904 57.120 58.000 0.039 0.000 0.941 106 F CB 1.830 40.848 39.000 0.031 0.000 1.291 106 F HN 0.612 nan 8.300 nan 0.000 0.472 107 M N -0.659 119.094 119.600 0.254 0.000 3.280 107 M HA 0.239 4.719 4.480 -0.000 0.000 0.307 107 M C -1.536 174.858 176.300 0.157 0.000 0.980 107 M CA -1.091 54.315 55.300 0.178 0.000 0.910 107 M CB -0.338 32.351 32.600 0.148 0.000 1.963 107 M HN 0.549 nan 8.290 nan 0.000 0.575 115 P HA 0.399 nan 4.420 nan 0.000 0.282 115 P C -0.027 177.350 177.300 0.128 0.000 1.274 115 P CA -0.583 62.579 63.100 0.103 0.000 0.770 115 P CB 1.136 32.932 31.700 0.159 0.000 0.867 116 L N 2.392 123.693 121.223 0.130 0.000 2.121 116 L HA 0.057 4.397 4.340 -0.000 0.000 0.200 116 L C 1.414 178.450 176.870 0.277 0.000 1.132 116 L CA 1.674 56.619 54.840 0.176 0.000 0.782 116 L CB -1.234 40.875 42.059 0.084 0.000 0.940 116 L HN 0.299 nan 8.230 nan 0.000 0.458 117 D N -0.224 120.295 120.400 0.198 0.000 2.280 117 D HA -0.203 4.437 4.640 -0.000 0.000 0.206 117 D C 1.882 178.291 176.300 0.181 0.000 0.988 117 D CA 1.141 55.262 54.000 0.201 0.000 0.886 117 D CB 0.331 41.203 40.800 0.119 0.000 0.914 117 D HN 0.330 nan 8.370 nan 0.000 0.473 118 K N -0.646 119.852 120.400 0.164 0.000 2.021 118 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 118 K C 1.826 178.488 176.600 0.103 0.000 1.047 118 K CA 0.445 56.809 56.287 0.129 0.000 0.943 118 K CB -0.352 32.247 32.500 0.166 0.000 0.725 118 K HN 0.196 nan 8.250 nan 0.000 0.439 119 W N 1.316 122.589 121.300 -0.045 0.000 3.180 119 W HA 0.174 4.834 4.660 -0.000 0.000 0.254 119 W C -0.772 175.646 176.519 -0.168 0.000 1.318 119 W CA 0.503 57.790 57.345 -0.096 0.000 1.608 119 W CB 0.571 29.969 29.460 -0.104 0.000 1.124 119 W HN -0.270 nan 8.180 nan 0.000 0.694 120 V N 1.361 121.220 119.914 -0.091 0.000 2.668 120 V HA 0.140 4.260 4.120 -0.000 0.000 0.304 120 V C -1.746 174.346 176.094 -0.004 0.000 1.071 120 V CA -1.246 60.952 62.300 -0.170 0.000 0.894 120 V CB 2.402 33.913 31.823 -0.519 0.000 1.008 120 V HN -0.312 nan 8.190 nan 0.000 0.425 121 P HA 0.029 nan 4.420 nan 0.000 0.200 121 P C 1.488 178.849 177.300 0.100 0.000 1.204 121 P CA 0.487 63.609 63.100 0.036 0.000 0.886 121 P CB 0.313 32.006 31.700 -0.011 0.000 0.718 122 Q N -0.361 119.493 119.800 0.089 0.000 2.047 122 Q HA -0.198 4.142 4.340 -0.000 0.000 0.211 122 Q C 1.916 178.040 176.000 0.206 0.000 1.005 122 Q CA 2.202 58.091 55.803 0.143 0.000 0.866 122 Q CB -0.822 27.983 28.738 0.111 0.000 0.938 122 Q HN -0.038 nan 8.270 nan 0.000 0.414 123 V N -0.366 119.685 119.914 0.227 0.000 3.608 123 V HA 0.023 4.143 4.120 -0.000 0.000 0.269 123 V C -0.270 176.027 176.094 0.338 0.000 1.245 123 V CA 0.309 62.774 62.300 0.275 0.000 1.138 123 V CB 0.014 32.009 31.823 0.287 0.000 0.841 123 V HN 0.233 nan 8.190 nan 0.000 0.451 124 F N 0.116 120.071 119.950 0.008 0.000 2.387 124 F HA 0.651 5.178 4.527 -0.000 0.000 0.332 124 F C -0.117 175.695 175.800 0.020 0.000 1.174 124 F CA -0.634 57.364 58.000 -0.004 0.000 1.257 124 F CB 1.107 40.090 39.000 -0.027 0.000 1.569 124 F HN -0.113 nan 8.300 nan 0.000 0.554 125 V N 1.001 120.973 119.914 0.096 0.000 3.108 125 V HA 0.837 4.957 4.120 -0.000 0.000 0.287 125 V C -1.748 174.381 176.094 0.059 0.000 1.436 125 V CA -0.698 61.648 62.300 0.076 0.000 1.001 125 V CB 2.076 33.948 31.823 0.083 0.000 1.141 125 V HN 0.419 nan 8.190 nan 0.000 0.443 126 A N 3.526 126.396 122.820 0.082 0.000 2.356 126 A HA 0.963 5.283 4.320 -0.000 0.000 0.310 126 A C -0.437 177.240 177.584 0.155 0.000 1.075 126 A CA 0.077 52.188 52.037 0.125 0.000 0.746 126 A CB 1.786 20.888 19.000 0.169 0.000 1.221 126 A HN 1.880 nan 8.150 nan 0.000 0.443 127 S N 1.191 116.978 115.700 0.144 0.000 2.737 127 S HA 0.691 5.161 4.470 -0.000 0.000 0.269 127 S C -0.412 174.299 174.600 0.186 0.000 1.150 127 S CA -0.001 58.279 58.200 0.133 0.000 1.077 127 S CB 0.836 64.045 63.200 0.014 0.000 1.075 127 S HN 1.909 nan 8.310 nan 0.000 0.476 128 G N 2.410 111.439 108.800 0.381 0.000 2.782 128 G HA2 0.468 4.428 3.960 -0.000 0.000 0.280 128 G HA3 0.468 4.428 3.960 -0.000 0.000 0.280 128 G C 0.320 175.424 174.900 0.340 0.000 1.526 128 G CA -0.662 44.598 45.100 0.266 0.000 1.083 128 G HN 0.635 nan 8.290 nan 0.000 0.552 129 D N 0.656 121.182 120.400 0.210 0.000 2.117 129 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 129 D C 1.043 177.433 176.300 0.150 0.000 0.982 129 D CA 0.755 54.871 54.000 0.194 0.000 0.828 129 D CB -0.158 40.702 40.800 0.100 0.000 0.967 129 D HN 0.497 nan 8.370 nan 0.000 0.464 130 c N 0.415 119.067 118.600 0.087 0.000 4.521 130 c HA 0.134 4.704 4.570 -0.000 0.000 0.317 130 c C 0.415 174.525 174.090 0.035 0.000 1.165 130 c CA -0.362 55.992 56.329 0.040 0.000 2.281 130 c CB -2.622 39.896 42.510 0.013 0.000 1.244 130 c HN 0.720 nan 8.230 nan 0.000 0.696 131 A N 1.040 123.881 122.820 0.035 0.000 2.786 131 A HA 0.611 4.931 4.320 -0.000 0.000 0.346 131 A C -0.164 177.435 177.584 0.025 0.000 1.265 131 A CA -0.076 51.978 52.037 0.028 0.000 0.858 131 A CB 0.279 19.299 19.000 0.033 0.000 1.118 131 A HN 0.596 nan 8.150 nan 0.000 0.482 132 E N 1.656 121.864 120.200 0.013 0.000 2.029 132 E HA 0.392 4.742 4.350 -0.000 0.000 0.276 132 E C -0.409 176.200 176.600 0.016 0.000 1.163 132 E CA 0.164 56.569 56.400 0.009 0.000 0.909 132 E CB 0.181 29.875 29.700 -0.009 0.000 1.046 132 E HN 0.567 nan 8.360 nan 0.000 0.406 133 R N 2.402 122.923 120.500 0.035 0.000 2.533 133 R HA 0.560 4.900 4.340 -0.000 0.000 0.288 133 R C -1.127 175.231 176.300 0.096 0.000 1.039 133 R CA -0.863 55.270 56.100 0.055 0.000 0.909 133 R CB 0.935 31.270 30.300 0.058 0.000 1.195 133 R HN 0.141 nan 8.270 nan 0.000 0.438 134 Q N 1.908 121.772 119.800 0.108 0.000 2.423 134 Q HA 0.715 5.055 4.340 -0.000 0.000 0.278 134 Q C -1.502 174.656 176.000 0.264 0.000 1.097 134 Q CA -0.701 55.179 55.803 0.129 0.000 0.809 134 Q CB 2.473 31.228 28.738 0.028 0.000 1.391 134 Q HN 0.767 nan 8.270 nan 0.000 0.428 135 W N 1.352 122.646 121.300 -0.011 0.000 2.728 135 W HA 0.586 5.246 4.660 -0.000 0.000 0.324 135 W C -1.671 174.858 176.519 0.018 0.000 1.012 135 W CA -0.846 56.491 57.345 -0.013 0.000 1.279 135 W CB 0.279 29.731 29.460 -0.014 0.000 1.289 135 W HN 0.479 nan 8.180 nan 0.000 0.418 136 D N 2.469 122.909 120.400 0.066 0.000 2.256 136 D HA 0.453 5.093 4.640 -0.000 0.000 0.246 136 D C -0.530 175.855 176.300 0.142 0.000 1.042 136 D CA -0.419 53.604 54.000 0.038 0.000 0.841 136 D CB 1.747 42.532 40.800 -0.025 0.000 1.223 136 D HN 0.063 nan 8.370 nan 0.000 0.470 137 F N 1.823 121.814 119.950 0.068 0.000 2.553 137 F HA 0.037 4.564 4.527 -0.000 0.000 0.356 137 F C 1.355 177.292 175.800 0.229 0.000 1.142 137 F CA -0.379 57.724 58.000 0.172 0.000 1.322 137 F CB 0.521 39.633 39.000 0.187 0.000 1.126 137 F HN 0.258 nan 8.300 nan 0.000 0.599 138 L N 3.890 125.291 121.223 0.297 0.000 3.970 138 L HA -0.286 4.054 4.340 -0.000 0.000 0.425 138 L C 1.159 178.046 176.870 0.027 0.000 1.162 138 L CA 1.211 56.164 54.840 0.190 0.000 0.968 138 L CB -1.634 40.646 42.059 0.367 0.000 1.896 138 L HN 1.046 nan 8.230 nan 0.000 1.006 139 G N -1.832 106.968 108.800 0.000 0.000 2.216 139 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.269 139 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.269 139 G C 0.251 175.081 174.900 -0.117 0.000 0.981 139 G CA 0.691 45.762 45.100 -0.048 0.000 0.658 139 G HN 0.593 nan 8.290 nan 0.000 0.539 140 L N 0.897 122.001 121.223 -0.198 0.000 2.309 140 L HA 0.481 4.821 4.340 -0.000 0.000 0.282 140 L C 0.543 177.198 176.870 -0.359 0.000 1.036 140 L CA -0.766 53.837 54.840 -0.395 0.000 0.806 140 L CB 1.253 42.825 42.059 -0.811 0.000 1.220 140 L HN 0.069 nan 8.230 nan 0.000 0.429 141 E N 2.862 122.888 120.200 -0.290 0.000 2.414 141 E HA -0.039 4.311 4.350 -0.000 0.000 0.263 141 E C 0.671 177.167 176.600 -0.174 0.000 1.000 141 E CA -0.002 56.287 56.400 -0.185 0.000 0.914 141 E CB 0.934 30.551 29.700 -0.138 0.000 0.948 141 E HN 0.539 nan 8.360 nan 0.000 0.444 142 M N 4.275 123.838 119.600 -0.063 0.000 2.159 142 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 142 M C -0.927 175.388 176.300 0.025 0.000 1.063 142 M CA 1.677 57.006 55.300 0.048 0.000 1.110 142 M CB -0.843 31.746 32.600 -0.019 0.000 1.374 142 M HN 0.341 nan 8.290 nan 0.000 0.411 143 P HA -0.086 nan 4.420 nan 0.000 0.245 143 P C 0.923 178.200 177.300 -0.039 0.000 1.212 143 P CA 1.043 64.077 63.100 -0.111 0.000 0.774 143 P CB -0.060 31.449 31.700 -0.320 0.000 0.999 144 Q N -1.491 118.279 119.800 -0.051 0.000 2.373 144 Q HA 0.020 4.360 4.340 -0.000 0.000 0.210 144 Q C 1.699 177.677 176.000 -0.036 0.000 0.913 144 Q CA 0.332 56.086 55.803 -0.083 0.000 0.911 144 Q CB -0.192 28.433 28.738 -0.187 0.000 1.040 144 Q HN 0.171 nan 8.270 nan 0.000 0.521 145 W N 0.560 121.834 121.300 -0.043 0.000 2.353 145 W HA -0.212 4.448 4.660 0.000 0.000 0.319 145 W C 1.981 178.466 176.519 -0.056 0.000 1.207 145 W CA 0.192 57.505 57.345 -0.054 0.000 1.291 145 W CB -0.058 29.358 29.460 -0.073 0.000 1.159 145 W HN 0.152 nan 8.180 nan 0.000 0.478 146 L N 0.443 121.792 121.223 0.210 0.000 1.997 146 L HA -0.293 4.047 4.340 -0.000 0.000 0.216 146 L C 2.406 179.421 176.870 0.242 0.000 1.074 146 L CA 1.593 56.514 54.840 0.135 0.000 0.763 146 L CB -1.869 40.285 42.059 0.158 0.000 0.890 146 L HN 0.190 nan 8.230 nan 0.000 0.434 147 L N 0.072 121.421 121.223 0.211 0.000 2.189 147 L HA -0.181 4.159 4.340 -0.000 0.000 0.214 147 L C 2.222 179.194 176.870 0.170 0.000 1.097 147 L CA 2.052 57.009 54.840 0.195 0.000 0.764 147 L CB -1.117 41.014 42.059 0.121 0.000 0.900 147 L HN 0.295 nan 8.230 nan 0.000 0.436 148 G N 1.161 110.046 108.800 0.142 0.000 2.454 148 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.214 148 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.214 148 G C 1.471 176.401 174.900 0.050 0.000 1.217 148 G CA 0.938 46.104 45.100 0.110 0.000 0.799 148 G HN 0.595 nan 8.290 nan 0.000 0.538 149 I N -2.863 117.684 120.570 -0.038 0.000 3.001 149 I HA 0.233 4.403 4.170 -0.000 0.000 0.268 149 I C 2.177 178.085 176.117 -0.349 0.000 1.267 149 I CA 0.761 61.908 61.300 -0.255 0.000 1.472 149 I CB -0.386 37.363 38.000 -0.419 0.000 1.089 149 I HN 0.050 nan 8.210 nan 0.000 0.468 150 F N 1.259 121.124 119.950 -0.142 0.000 2.293 150 F HA 0.029 4.556 4.527 -0.000 0.000 0.300 150 F C 2.128 177.918 175.800 -0.018 0.000 1.086 150 F CA 1.183 59.145 58.000 -0.064 0.000 1.375 150 F CB -0.209 38.766 39.000 -0.042 0.000 1.045 150 F HN 0.071 nan 8.300 nan 0.000 0.516 151 I N -0.653 120.001 120.570 0.141 0.000 2.500 151 I HA -0.125 4.045 4.170 -0.000 0.000 0.252 151 I C 2.094 178.261 176.117 0.083 0.000 1.142 151 I CA 0.839 62.195 61.300 0.094 0.000 1.451 151 I CB -0.646 37.391 38.000 0.061 0.000 1.093 151 I HN -0.020 nan 8.210 nan 0.000 0.430 152 A N -0.856 121.984 122.820 0.033 0.000 2.412 152 A HA 0.093 4.413 4.320 -0.000 0.000 0.253 152 A C 1.154 178.815 177.584 0.129 0.000 1.334 152 A CA 0.455 52.513 52.037 0.034 0.000 0.929 152 A CB -0.560 18.416 19.000 -0.039 0.000 0.983 152 A HN 0.436 nan 8.150 nan 0.000 0.508 153 Y N -2.870 117.401 120.300 -0.047 0.000 2.460 153 Y HA 0.158 4.708 4.550 -0.000 0.000 0.276 153 Y C 1.299 177.146 175.900 -0.088 0.000 1.119 153 Y CA -0.367 57.642 58.100 -0.152 0.000 1.181 153 Y CB 0.189 38.469 38.460 -0.299 0.000 1.304 153 Y HN 0.301 nan 8.280 nan 0.000 0.536 154 L N 0.987 122.318 121.223 0.181 0.000 2.446 154 L HA 0.125 4.465 4.340 -0.000 0.000 0.219 154 L C 1.735 178.716 176.870 0.185 0.000 1.116 154 L CA 1.155 56.100 54.840 0.175 0.000 0.844 154 L CB -0.487 41.671 42.059 0.165 0.000 0.970 154 L HN 0.211 nan 8.230 nan 0.000 0.457 155 I N -5.080 115.591 120.570 0.167 0.000 2.628 155 I HA 0.032 4.202 4.170 -0.000 0.000 0.255 155 I C 1.499 177.723 176.117 0.179 0.000 1.119 155 I CA 0.360 61.748 61.300 0.147 0.000 1.448 155 I CB -0.687 37.374 38.000 0.102 0.000 1.133 155 I HN -0.195 nan 8.210 nan 0.000 0.438 156 V N 2.247 122.296 119.914 0.225 0.000 3.519 156 V HA -0.006 4.114 4.120 -0.000 0.000 0.272 156 V C 1.766 178.143 176.094 0.473 0.000 1.238 156 V CA 1.186 63.654 62.300 0.280 0.000 1.194 156 V CB -1.935 30.082 31.823 0.323 0.000 0.923 156 V HN 0.610 nan 8.190 nan 0.000 0.517 157 A N -0.169 122.915 122.820 0.439 0.000 2.392 157 A HA 0.245 4.565 4.320 -0.000 0.000 0.217 157 A C 1.888 179.585 177.584 0.188 0.000 2.391 157 A CA 0.824 53.137 52.037 0.459 0.000 1.329 157 A CB -0.313 19.032 19.000 0.576 0.000 1.199 157 A HN 0.108 nan 8.150 nan 0.000 0.527 158 V N 0.537 120.555 119.914 0.173 0.000 2.220 158 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 158 V C 2.465 178.601 176.094 0.070 0.000 1.049 158 V CA 2.093 64.454 62.300 0.101 0.000 1.003 158 V CB -1.078 30.806 31.823 0.101 0.000 0.634 158 V HN 0.519 nan 8.190 nan 0.000 0.444 159 L N -0.827 120.445 121.223 0.082 0.000 2.642 159 L HA -0.075 4.265 4.340 -0.000 0.000 0.236 159 L C 1.288 178.185 176.870 0.044 0.000 1.169 159 L CA 0.498 55.373 54.840 0.058 0.000 0.851 159 L CB 0.039 42.136 42.059 0.063 0.000 0.968 159 L HN 0.232 nan 8.230 nan 0.000 0.453 160 V N -3.565 116.376 119.914 0.044 0.000 4.791 160 V HA 0.012 4.132 4.120 -0.000 0.000 0.158 160 V C 1.906 177.983 176.094 -0.028 0.000 1.013 160 V CA 0.381 62.684 62.300 0.005 0.000 1.393 160 V CB 0.209 32.030 31.823 -0.004 0.000 2.056 160 V HN -0.124 nan 8.190 nan 0.000 0.477 161 V N 1.431 121.302 119.914 -0.072 0.000 2.280 161 V HA -0.279 3.841 4.120 -0.000 0.000 0.258 161 V C 1.230 177.277 176.094 -0.077 0.000 1.081 161 V CA 2.124 64.345 62.300 -0.131 0.000 1.070 161 V CB -0.972 30.704 31.823 -0.246 0.000 0.666 161 V HN 0.451 nan 8.190 nan 0.000 0.450 162 I N 0.000 120.543 120.570 -0.045 0.000 2.984 162 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 162 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 162 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494